REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jd2_1_L DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDGKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNKYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.058 176.000 0.097 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.061 0.000 1.022 -9 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 -8 F N 3.620 123.554 119.950 -0.026 0.000 2.472 -8 F HA 0.291 4.818 4.527 -0.000 0.000 0.364 -8 F C -0.321 175.455 175.800 -0.041 0.000 1.090 -8 F CA 0.084 58.066 58.000 -0.030 0.000 1.188 -8 F CB 0.429 39.412 39.000 -0.028 0.000 1.105 -8 F HN 0.466 nan 8.300 nan 0.000 0.536 -7 N N 8.607 126.929 118.700 -0.630 0.000 2.457 -7 N HA 0.252 4.992 4.740 -0.000 0.000 0.250 -7 N C -1.991 172.912 175.510 -1.011 0.000 0.982 -7 N CA -1.730 50.970 53.050 -0.583 0.000 0.941 -7 N CB 1.553 39.855 38.487 -0.309 0.000 1.120 -7 N HN 0.410 nan 8.380 nan 0.000 0.505 -6 P HA -0.020 nan 4.420 nan 0.000 0.244 -6 P C -0.846 176.098 177.300 -0.593 0.000 1.211 -6 P CA 0.598 63.237 63.100 -0.769 0.000 0.760 -6 P CB -0.114 31.314 31.700 -0.454 0.000 0.961 -5 Y N -0.738 119.298 120.300 -0.440 0.000 2.598 -5 Y HA 0.663 5.213 4.550 -0.000 0.000 0.340 -5 Y C 1.119 176.375 175.900 -1.074 0.000 1.038 -5 Y CA -0.937 56.697 58.100 -0.777 0.000 1.100 -5 Y CB 2.103 40.182 38.460 -0.635 0.000 1.281 -5 Y HN -0.156 nan 8.280 nan 0.000 0.488 -4 G N -0.253 107.662 108.800 -1.474 0.000 2.866 -4 G HA2 0.474 4.434 3.960 -0.000 0.000 0.289 -4 G HA3 0.474 4.434 3.960 -0.000 0.000 0.289 -4 G C -2.190 172.367 174.900 -0.572 0.000 1.396 -4 G CA -0.549 44.019 45.100 -0.887 0.000 0.848 -4 G HN 0.430 nan 8.290 nan 0.000 0.515 -3 D N -1.131 119.132 120.400 -0.229 0.000 2.470 -3 D HA 0.212 4.852 4.640 -0.000 0.000 0.233 -3 D C -0.501 175.810 176.300 0.017 0.000 1.372 -3 D CA -0.566 53.394 54.000 -0.066 0.000 0.994 -3 D CB 0.997 41.748 40.800 -0.082 0.000 1.377 -3 D HN 0.165 nan 8.370 nan 0.000 0.586 -2 N N 1.817 120.577 118.700 0.099 0.000 2.314 -2 N HA 0.418 5.158 4.740 -0.000 0.000 0.200 -2 N C 0.872 176.426 175.510 0.072 0.000 1.135 -2 N CA 0.367 53.472 53.050 0.093 0.000 0.835 -2 N CB 0.872 39.438 38.487 0.132 0.000 0.989 -2 N HN 0.664 nan 8.380 nan 0.000 0.478 2 T N 0.107 114.684 114.554 0.038 0.000 2.957 2 T HA 0.634 4.984 4.350 -0.000 0.000 0.336 2 T C -0.455 174.327 174.700 0.136 0.000 1.462 2 T CA -0.242 61.870 62.100 0.019 0.000 1.073 2 T CB 1.376 70.208 68.868 -0.059 0.000 1.319 2 T HN 1.265 nan 8.240 nan 0.000 0.485 3 I N -0.037 120.579 120.570 0.077 0.000 3.174 3 I HA 0.989 5.159 4.170 -0.000 0.000 0.313 3 I C -2.052 174.123 176.117 0.097 0.000 1.155 3 I CA -1.576 59.806 61.300 0.136 0.000 0.977 3 I CB 2.357 40.367 38.000 0.016 0.000 1.248 3 I HN 0.625 nan 8.210 nan 0.000 0.453 4 L N 1.423 122.728 121.223 0.136 0.000 2.591 4 L HA 0.876 5.216 4.340 -0.000 0.000 0.257 4 L C -1.165 175.757 176.870 0.087 0.000 0.935 4 L CA 0.227 55.126 54.840 0.099 0.000 0.873 4 L CB 2.186 44.348 42.059 0.172 0.000 1.397 4 L HN 0.969 nan 8.230 nan 0.000 0.414 5 G N 4.468 113.296 108.800 0.047 0.000 2.687 5 G HA2 0.739 4.699 3.960 -0.000 0.000 0.301 5 G HA3 0.739 4.699 3.960 -0.000 0.000 0.301 5 G C -1.641 173.276 174.900 0.028 0.000 1.416 5 G CA -0.413 44.713 45.100 0.042 0.000 1.005 5 G HN 0.609 nan 8.290 nan 0.000 0.509 6 I N 0.889 121.480 120.570 0.035 0.000 2.686 6 I HA 0.641 4.811 4.170 -0.000 0.000 0.295 6 I C -0.054 176.040 176.117 -0.039 0.000 1.114 6 I CA -1.121 60.191 61.300 0.019 0.000 1.038 6 I CB 2.589 40.626 38.000 0.061 0.000 1.238 6 I HN 0.605 nan 8.210 nan 0.000 0.420 7 A N 3.805 126.568 122.820 -0.094 0.000 2.304 7 A HA 0.837 5.157 4.320 -0.000 0.000 0.314 7 A C -0.051 177.271 177.584 -0.436 0.000 1.187 7 A CA -0.401 51.469 52.037 -0.278 0.000 0.810 7 A CB 1.145 20.012 19.000 -0.222 0.000 1.183 7 A HN 0.841 nan 8.150 nan 0.000 0.487 8 G N 0.074 108.262 108.800 -1.021 0.000 2.568 8 G HA2 0.422 4.381 3.960 -0.000 0.000 0.293 8 G HA3 0.422 4.381 3.960 -0.000 0.000 0.293 8 G C 0.632 175.005 174.900 -0.879 0.000 1.347 8 G CA 0.251 44.721 45.100 -1.049 0.000 1.039 8 G HN 0.827 nan 8.290 nan 0.000 0.523 9 E N -0.678 119.202 120.200 -0.532 0.000 2.085 9 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 9 E C 0.388 176.877 176.600 -0.184 0.000 0.994 9 E CA 1.682 57.882 56.400 -0.333 0.000 0.801 9 E CB 0.114 29.752 29.700 -0.103 0.000 0.743 9 E HN 0.517 nan 8.360 nan 0.000 0.453 10 D N -1.127 119.270 120.400 -0.006 0.000 2.992 10 D HA 0.136 4.776 4.640 -0.000 0.000 0.372 10 D C -0.500 175.956 176.300 0.260 0.000 1.374 10 D CA -0.463 53.591 54.000 0.089 0.000 0.769 10 D CB -0.675 40.196 40.800 0.118 0.000 1.215 10 D HN 0.202 nan 8.370 nan 0.000 0.473 11 F N -2.023 117.912 119.950 -0.025 0.000 2.842 11 F HA 0.770 5.297 4.527 -0.000 0.000 0.319 11 F C -2.256 173.544 175.800 0.000 0.000 1.159 11 F CA -1.375 56.624 58.000 -0.001 0.000 0.902 11 F CB 0.858 39.864 39.000 0.011 0.000 1.311 11 F HN 0.087 nan 8.300 nan 0.000 0.453 12 A N 0.949 123.782 122.820 0.022 0.000 2.572 12 A HA 0.890 5.210 4.320 -0.000 0.000 0.295 12 A C -1.432 176.223 177.584 0.118 0.000 1.072 12 A CA -0.349 51.652 52.037 -0.060 0.000 0.691 12 A CB 1.661 20.627 19.000 -0.056 0.000 1.291 12 A HN 2.081 nan 8.150 nan 0.000 0.404 13 V N -0.743 119.232 119.914 0.102 0.000 3.040 13 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 13 V C -0.792 175.348 176.094 0.078 0.000 1.115 13 V CA -0.859 61.514 62.300 0.121 0.000 0.998 13 V CB 1.965 33.886 31.823 0.164 0.000 1.042 13 V HN 1.073 nan 8.190 nan 0.000 0.433 14 L N 2.367 123.628 121.223 0.063 0.000 2.580 14 L HA 0.855 5.194 4.340 -0.000 0.000 0.266 14 L C -0.521 176.361 176.870 0.019 0.000 0.955 14 L CA -0.095 54.771 54.840 0.043 0.000 0.886 14 L CB 1.398 43.474 42.059 0.028 0.000 1.263 14 L HN 1.231 nan 8.230 nan 0.000 0.406 15 A N 2.970 125.813 122.820 0.038 0.000 2.430 15 A HA 1.023 5.343 4.320 -0.000 0.000 0.300 15 A C -0.522 177.066 177.584 0.007 0.000 1.124 15 A CA -0.109 51.913 52.037 -0.026 0.000 0.766 15 A CB 2.119 21.078 19.000 -0.067 0.000 1.328 15 A HN 0.844 nan 8.150 nan 0.000 0.424 16 G N 0.525 109.253 108.800 -0.121 0.000 2.742 16 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 16 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 16 G C -1.280 173.540 174.900 -0.134 0.000 1.436 16 G CA -0.381 44.711 45.100 -0.013 0.000 0.928 16 G HN 0.908 nan 8.290 nan 0.000 0.520 17 D N -0.298 120.139 120.400 0.062 0.000 2.363 17 D HA 0.212 4.851 4.640 -0.000 0.000 0.240 17 D C 0.275 176.575 176.300 0.000 0.000 1.236 17 D CA 0.019 54.046 54.000 0.045 0.000 0.927 17 D CB 0.898 41.827 40.800 0.214 0.000 1.150 17 D HN 0.191 nan 8.370 nan 0.000 0.458 18 T N -0.780 113.796 114.554 0.036 0.000 3.308 18 T HA 0.158 4.508 4.350 -0.000 0.000 0.270 18 T C 0.576 175.293 174.700 0.030 0.000 0.992 18 T CA -0.565 61.525 62.100 -0.017 0.000 0.931 18 T CB 0.018 68.910 68.868 0.040 0.000 1.142 18 T HN 0.368 nan 8.240 nan 0.000 0.525 19 R N 1.837 122.369 120.500 0.053 0.000 2.664 19 R HA 0.508 4.847 4.340 -0.000 0.000 0.286 19 R C -1.189 175.142 176.300 0.051 0.000 0.967 19 R CA -0.691 55.451 56.100 0.069 0.000 0.933 19 R CB 0.843 31.199 30.300 0.094 0.000 1.146 19 R HN 0.086 nan 8.270 nan 0.000 0.468 20 N N 4.405 123.139 118.700 0.056 0.000 2.410 20 N HA 0.272 5.012 4.740 -0.000 0.000 0.287 20 N C -1.208 174.340 175.510 0.064 0.000 1.044 20 N CA -0.486 52.597 53.050 0.055 0.000 0.881 20 N CB 1.315 39.830 38.487 0.048 0.000 1.405 20 N HN 0.602 nan 8.380 nan 0.000 0.490 21 I N -0.256 120.352 120.570 0.063 0.000 3.133 21 I HA 0.715 4.885 4.170 -0.000 0.000 0.311 21 I C -0.426 175.716 176.117 0.041 0.000 1.072 21 I CA -0.490 60.843 61.300 0.056 0.000 1.015 21 I CB 2.115 40.147 38.000 0.053 0.000 1.233 21 I HN 0.238 nan 8.210 nan 0.000 0.473 22 T N 2.259 116.828 114.554 0.026 0.000 3.293 22 T HA 0.318 4.668 4.350 -0.000 0.000 0.320 22 T C -0.617 174.066 174.700 -0.027 0.000 0.995 22 T CA -0.146 61.957 62.100 0.004 0.000 1.041 22 T CB 0.585 69.470 68.868 0.028 0.000 1.058 22 T HN 0.903 nan 8.240 nan 0.000 0.453 23 D N 1.590 121.931 120.400 -0.098 0.000 4.207 23 D HA -0.254 4.386 4.640 -0.000 0.000 0.160 23 D C 0.688 176.796 176.300 -0.319 0.000 0.724 23 D CA 2.044 55.914 54.000 -0.217 0.000 1.104 23 D CB -0.675 40.070 40.800 -0.093 0.000 0.509 23 D HN 0.729 nan 8.370 nan 0.000 0.475 24 Y N 0.704 121.019 120.300 0.026 0.000 2.442 24 Y HA 0.259 4.809 4.550 -0.000 0.000 0.250 24 Y C 1.261 177.181 175.900 0.034 0.000 1.113 24 Y CA 0.248 58.366 58.100 0.029 0.000 1.273 24 Y CB 0.753 39.225 38.460 0.021 0.000 1.138 24 Y HN -0.047 nan 8.280 nan 0.000 0.522 25 S N 0.698 116.490 115.700 0.154 0.000 2.669 25 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 25 S C -0.318 174.337 174.600 0.092 0.000 1.225 25 S CA -0.522 57.746 58.200 0.114 0.000 0.991 25 S CB 1.280 64.534 63.200 0.090 0.000 0.987 25 S HN 0.038 nan 8.310 nan 0.000 0.552 26 I N 2.042 122.662 120.570 0.083 0.000 2.378 26 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 26 I C 0.502 176.662 176.117 0.070 0.000 0.992 26 I CA -0.557 60.790 61.300 0.078 0.000 1.154 26 I CB 1.514 39.562 38.000 0.080 0.000 1.315 26 I HN 0.600 nan 8.210 nan 0.000 0.448 27 N N 2.895 121.635 118.700 0.068 0.000 2.220 27 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 27 N C 0.452 176.001 175.510 0.066 0.000 1.023 27 N CA 0.760 53.849 53.050 0.065 0.000 0.856 27 N CB 0.416 38.941 38.487 0.064 0.000 0.997 27 N HN 0.551 nan 8.380 nan 0.000 0.429 28 S N -0.811 114.931 115.700 0.069 0.000 2.543 28 S HA 0.363 4.833 4.470 -0.000 0.000 0.273 28 S C -0.030 174.623 174.600 0.089 0.000 1.152 28 S CA -0.723 57.523 58.200 0.077 0.000 0.910 28 S CB 1.468 64.710 63.200 0.069 0.000 1.105 28 S HN 0.057 nan 8.310 nan 0.000 0.465 29 R N 1.764 122.334 120.500 0.117 0.000 2.276 29 R HA 0.121 4.461 4.340 -0.000 0.000 0.196 29 R C -0.598 175.832 176.300 0.218 0.000 0.961 29 R CA 0.496 56.684 56.100 0.147 0.000 1.024 29 R CB 0.155 30.541 30.300 0.142 0.000 0.940 29 R HN 0.607 nan 8.270 nan 0.000 0.480 30 Y N 0.907 121.223 120.300 0.027 0.000 2.541 30 Y HA 0.234 4.784 4.550 -0.000 0.000 0.350 30 Y C -1.468 174.422 175.900 -0.018 0.000 1.075 30 Y CA -1.213 56.880 58.100 -0.011 0.000 1.302 30 Y CB 0.940 39.370 38.460 -0.051 0.000 1.094 30 Y HN -0.155 nan 8.280 nan 0.000 0.579 31 E N 6.673 126.683 120.200 -0.317 0.000 2.460 31 E HA 0.487 4.837 4.350 -0.000 0.000 0.249 31 E C -2.939 173.438 176.600 -0.372 0.000 0.962 31 E CA -2.265 53.974 56.400 -0.270 0.000 0.787 31 E CB 1.225 30.878 29.700 -0.078 0.000 1.341 31 E HN 0.275 nan 8.360 nan 0.000 0.407 32 P HA 0.003 nan 4.420 nan 0.000 0.266 32 P C -0.484 176.507 177.300 -0.515 0.000 1.193 32 P CA 0.299 63.071 63.100 -0.547 0.000 0.770 32 P CB 0.521 31.922 31.700 -0.499 0.000 0.836 33 K N 0.271 120.298 120.400 -0.623 0.000 2.609 33 K HA 0.257 4.577 4.320 -0.000 0.000 0.195 33 K C -1.228 174.975 176.600 -0.661 0.000 1.144 33 K CA -0.173 55.767 56.287 -0.578 0.000 1.084 33 K CB 0.465 32.834 32.500 -0.218 0.000 0.877 33 K HN 0.133 nan 8.250 nan 0.000 0.540 34 V N 2.596 122.005 119.914 -0.842 0.000 2.443 34 V HA 0.519 4.639 4.120 -0.000 0.000 0.293 34 V C -1.203 174.516 176.094 -0.626 0.000 1.021 34 V CA -0.595 61.401 62.300 -0.507 0.000 0.848 34 V CB 0.673 32.332 31.823 -0.273 0.000 0.998 34 V HN 0.159 nan 8.190 nan 0.000 0.424 35 F N 1.721 121.656 119.950 -0.026 0.000 2.598 35 F HA 0.584 5.111 4.527 -0.000 0.000 0.327 35 F C 0.157 175.961 175.800 0.006 0.000 1.057 35 F CA -1.106 56.885 58.000 -0.015 0.000 0.957 35 F CB 1.326 40.316 39.000 -0.016 0.000 1.278 35 F HN 0.359 nan 8.300 nan 0.000 0.484 36 D N 0.242 120.789 120.400 0.244 0.000 2.280 36 D HA 0.296 4.936 4.640 -0.000 0.000 0.236 36 D C -0.323 176.048 176.300 0.119 0.000 1.082 36 D CA -0.287 53.798 54.000 0.140 0.000 0.834 36 D CB 1.300 42.160 40.800 0.100 0.000 1.100 36 D HN 0.584 nan 8.370 nan 0.000 0.486 37 C N 3.091 122.461 119.300 0.116 0.000 2.778 37 C HA 0.711 5.171 4.460 -0.000 0.000 0.294 37 C C 1.094 176.085 174.990 0.003 0.000 1.331 37 C CA -0.102 58.956 59.018 0.067 0.000 1.741 37 C CB -1.039 26.796 27.740 0.159 0.000 2.106 37 C HN 0.842 nan 8.230 nan 0.000 0.603 38 G N 1.181 109.999 108.800 0.030 0.000 2.756 38 G HA2 0.080 4.040 3.960 -0.000 0.000 0.678 38 G HA3 0.080 4.040 3.960 -0.000 0.000 0.678 38 G C -0.394 174.532 174.900 0.043 0.000 1.349 38 G CA -0.094 45.022 45.100 0.026 0.000 0.847 38 G HN 0.249 nan 8.290 nan 0.000 0.548 39 D N -0.298 120.146 120.400 0.072 0.000 2.882 39 D HA -0.206 4.434 4.640 -0.000 0.000 0.229 39 D C 0.802 177.144 176.300 0.069 0.000 1.167 39 D CA 2.094 56.144 54.000 0.083 0.000 0.759 39 D CB -1.296 39.554 40.800 0.083 0.000 1.088 39 D HN 1.290 nan 8.370 nan 0.000 0.425 40 N N -0.977 117.762 118.700 0.065 0.000 2.708 40 N HA -0.229 4.510 4.740 -0.000 0.000 0.255 40 N C -0.986 174.570 175.510 0.076 0.000 1.046 40 N CA 0.680 53.769 53.050 0.066 0.000 0.715 40 N CB -0.816 37.707 38.487 0.060 0.000 0.895 40 N HN 0.428 nan 8.380 nan 0.000 0.545 41 I N 0.986 121.610 120.570 0.090 0.000 2.512 41 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 41 I C 0.159 176.347 176.117 0.119 0.000 1.069 41 I CA -0.993 60.375 61.300 0.113 0.000 1.056 41 I CB 1.846 39.944 38.000 0.164 0.000 1.229 41 I HN -0.126 nan 8.210 nan 0.000 0.429 42 V N 4.194 124.165 119.914 0.094 0.000 2.630 42 V HA 0.801 4.921 4.120 -0.000 0.000 0.305 42 V C -0.341 175.790 176.094 0.062 0.000 1.046 42 V CA -0.593 61.756 62.300 0.083 0.000 0.934 42 V CB 1.843 33.701 31.823 0.059 0.000 1.003 42 V HN 0.884 nan 8.190 nan 0.000 0.451 43 M N 3.287 122.922 119.600 0.058 0.000 2.471 43 M HA 0.711 5.191 4.480 -0.000 0.000 0.284 43 M C -1.588 174.723 176.300 0.018 0.000 1.203 43 M CA -0.137 55.170 55.300 0.011 0.000 0.915 43 M CB 2.250 34.808 32.600 -0.071 0.000 1.734 43 M HN 0.951 nan 8.290 nan 0.000 0.485 44 S N 2.305 117.998 115.700 -0.011 0.000 2.541 44 S HA 0.924 5.394 4.470 -0.000 0.000 0.280 44 S C -1.533 173.057 174.600 -0.017 0.000 1.112 44 S CA -0.218 57.968 58.200 -0.024 0.000 0.925 44 S CB 2.028 65.192 63.200 -0.060 0.000 1.067 44 S HN 0.999 nan 8.310 nan 0.000 0.479 45 A N 4.290 127.107 122.820 -0.006 0.000 2.431 45 A HA 0.513 4.833 4.320 -0.000 0.000 0.318 45 A C -0.429 177.173 177.584 0.030 0.000 1.330 45 A CA -0.724 51.313 52.037 -0.000 0.000 0.804 45 A CB 0.163 19.140 19.000 -0.037 0.000 1.135 45 A HN 0.760 nan 8.150 nan 0.000 0.483 46 N N 2.245 120.970 118.700 0.042 0.000 2.419 46 N HA 0.636 5.376 4.740 -0.000 0.000 0.277 46 N C 0.428 176.012 175.510 0.122 0.000 1.006 46 N CA 0.877 53.962 53.050 0.058 0.000 0.923 46 N CB 1.642 40.136 38.487 0.013 0.000 1.140 46 N HN 0.774 nan 8.380 nan 0.000 0.488 47 G N 3.057 111.952 108.800 0.160 0.000 2.294 47 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.061 47 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.061 47 G C -1.470 173.618 174.900 0.314 0.000 0.835 47 G CA -0.536 44.714 45.100 0.250 0.000 1.182 47 G HN 0.429 nan 8.290 nan 0.000 0.449 48 F N 3.938 123.991 119.950 0.170 0.000 2.413 48 F HA 0.720 5.247 4.527 -0.000 0.000 0.359 48 F C 1.440 177.309 175.800 0.115 0.000 1.122 48 F CA -0.820 57.255 58.000 0.125 0.000 1.160 48 F CB 0.754 39.852 39.000 0.164 0.000 1.146 48 F HN 0.752 nan 8.300 nan 0.000 0.514 49 A N 6.547 129.558 122.820 0.319 0.000 1.870 49 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 49 A C 2.405 179.870 177.584 -0.198 0.000 1.224 49 A CA 2.812 54.885 52.037 0.059 0.000 0.650 49 A CB -1.432 17.643 19.000 0.124 0.000 0.836 49 A HN 1.033 nan 8.150 nan 0.000 0.454 50 A N -0.524 121.991 122.820 -0.509 0.000 1.869 50 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 50 A C 1.817 179.122 177.584 -0.464 0.000 1.203 50 A CA 2.401 54.120 52.037 -0.530 0.000 0.638 50 A CB -1.061 17.531 19.000 -0.680 0.000 0.831 50 A HN 0.505 nan 8.150 nan 0.000 0.450 51 D N -0.695 119.293 120.400 -0.686 0.000 2.182 51 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 51 D C 2.013 178.262 176.300 -0.084 0.000 0.986 51 D CA 1.308 55.214 54.000 -0.157 0.000 0.847 51 D CB -0.586 40.262 40.800 0.079 0.000 0.942 51 D HN 0.458 nan 8.370 nan 0.000 0.467 52 G N 0.581 109.317 108.800 -0.108 0.000 2.453 52 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 52 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 52 G C 1.381 176.246 174.900 -0.057 0.000 1.201 52 G CA 0.779 45.851 45.100 -0.047 0.000 0.784 52 G HN 0.128 nan 8.290 nan 0.000 0.545 53 D N 0.840 121.210 120.400 -0.050 0.000 2.158 53 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 53 D C 2.748 178.993 176.300 -0.093 0.000 0.995 53 D CA 1.182 55.151 54.000 -0.051 0.000 0.846 53 D CB -0.363 40.404 40.800 -0.054 0.000 0.941 53 D HN 0.296 nan 8.370 nan 0.000 0.456 54 A N 0.406 123.168 122.820 -0.097 0.000 1.835 54 A HA -0.153 4.166 4.320 -0.000 0.000 0.215 54 A C 2.197 179.692 177.584 -0.148 0.000 1.199 54 A CA 1.154 53.142 52.037 -0.080 0.000 0.615 54 A CB -1.056 17.951 19.000 0.011 0.000 0.838 54 A HN 0.240 nan 8.150 nan 0.000 0.444 55 L N -0.047 120.994 121.223 -0.304 0.000 1.997 55 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 55 L C 2.537 179.294 176.870 -0.188 0.000 1.074 55 L CA 2.214 56.809 54.840 -0.408 0.000 0.763 55 L CB -0.527 41.212 42.059 -0.534 0.000 0.890 55 L HN 0.227 nan 8.230 nan 0.000 0.434 56 V N -0.524 119.313 119.914 -0.128 0.000 2.231 56 V HA -0.420 3.700 4.120 -0.000 0.000 0.248 56 V C 2.592 178.658 176.094 -0.046 0.000 1.054 56 V CA 2.373 64.643 62.300 -0.049 0.000 1.015 56 V CB -0.718 31.078 31.823 -0.045 0.000 0.638 56 V HN 0.480 nan 8.190 nan 0.000 0.444 57 K N -0.431 119.910 120.400 -0.098 0.000 2.020 57 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 57 K C 2.447 179.020 176.600 -0.046 0.000 1.050 57 K CA 2.035 58.268 56.287 -0.089 0.000 0.929 57 K CB -0.230 32.219 32.500 -0.084 0.000 0.714 57 K HN 0.322 nan 8.250 nan 0.000 0.443 58 R N -0.687 119.792 120.500 -0.034 0.000 2.105 58 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 58 R C 2.240 178.554 176.300 0.024 0.000 1.135 58 R CA 1.782 57.877 56.100 -0.009 0.000 0.967 58 R CB -0.332 29.959 30.300 -0.015 0.000 0.861 58 R HN 0.235 nan 8.270 nan 0.000 0.442 59 F N 1.577 121.445 119.950 -0.137 0.000 2.098 59 F HA -0.103 4.424 4.527 -0.000 0.000 0.294 59 F C 2.029 177.756 175.800 -0.122 0.000 1.107 59 F CA 1.388 59.306 58.000 -0.138 0.000 1.234 59 F CB -0.144 38.759 39.000 -0.161 0.000 1.002 59 F HN -0.232 nan 8.300 nan 0.000 0.472 60 K N 0.328 120.657 120.400 -0.118 0.000 2.077 60 K HA -0.320 4.000 4.320 -0.000 0.000 0.213 60 K C 2.172 178.590 176.600 -0.304 0.000 1.051 60 K CA 1.941 58.083 56.287 -0.243 0.000 0.929 60 K CB -0.642 31.781 32.500 -0.129 0.000 0.715 60 K HN 0.410 nan 8.250 nan 0.000 0.451 61 N N 0.127 118.718 118.700 -0.182 0.000 2.104 61 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 61 N C 1.899 177.358 175.510 -0.085 0.000 1.024 61 N CA 1.157 54.146 53.050 -0.102 0.000 0.853 61 N CB 0.003 38.495 38.487 0.007 0.000 1.008 61 N HN 0.044 nan 8.380 nan 0.000 0.424 62 S N 0.136 115.741 115.700 -0.159 0.000 2.359 62 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 62 S C 2.101 176.548 174.600 -0.255 0.000 1.039 62 S CA 1.169 59.278 58.200 -0.151 0.000 1.042 62 S CB -0.349 62.725 63.200 -0.211 0.000 0.915 62 S HN 0.200 nan 8.310 nan 0.000 0.439 63 V N 1.879 121.465 119.914 -0.546 0.000 2.324 63 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 63 V C 2.436 178.202 176.094 -0.547 0.000 1.060 63 V CA 2.232 64.174 62.300 -0.596 0.000 1.042 63 V CB -0.643 30.766 31.823 -0.690 0.000 0.650 63 V HN 0.475 nan 8.190 nan 0.000 0.450 64 K N -1.270 118.847 120.400 -0.471 0.000 2.009 64 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 64 K C 1.963 178.131 176.600 -0.720 0.000 1.049 64 K CA 2.246 58.160 56.287 -0.623 0.000 0.929 64 K CB -0.285 31.845 32.500 -0.616 0.000 0.714 64 K HN 0.556 nan 8.250 nan 0.000 0.440 65 W N -0.214 120.830 121.300 -0.428 0.000 2.465 65 W HA -0.139 4.521 4.660 -0.000 0.000 0.268 65 W C 1.967 178.445 176.519 -0.067 0.000 1.242 65 W CA 0.523 57.728 57.345 -0.233 0.000 1.248 65 W CB -0.224 29.182 29.460 -0.091 0.000 1.118 65 W HN 0.248 nan 8.180 nan 0.000 0.587 66 Y N 0.512 120.781 120.300 -0.052 0.000 2.089 66 Y HA -0.340 4.209 4.550 -0.000 0.000 0.282 66 Y C 2.701 178.641 175.900 0.066 0.000 1.139 66 Y CA 2.345 60.426 58.100 -0.031 0.000 1.123 66 Y CB -0.979 37.387 38.460 -0.156 0.000 0.980 66 Y HN -0.103 nan 8.280 nan 0.000 0.493 67 H N -0.454 118.668 119.070 0.088 0.000 2.265 67 H HA -0.217 4.339 4.556 -0.000 0.000 0.293 67 H C 2.217 177.610 175.328 0.108 0.000 1.089 67 H CA 1.908 57.967 56.048 0.018 0.000 1.244 67 H CB -1.164 28.585 29.762 -0.023 0.000 1.355 67 H HN 0.311 nan 8.280 nan 0.000 0.485 68 F N 1.516 121.513 119.950 0.079 0.000 2.015 68 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 68 F C 1.665 177.492 175.800 0.045 0.000 1.141 68 F CA 1.259 59.269 58.000 0.016 0.000 1.192 68 F CB -1.146 37.826 39.000 -0.047 0.000 0.957 68 F HN 0.127 nan 8.300 nan 0.000 0.491 69 D N 0.709 121.306 120.400 0.329 0.000 2.629 69 D HA -0.107 4.533 4.640 -0.000 0.000 0.259 69 D C 0.385 176.685 176.300 0.000 0.000 1.305 69 D CA 0.295 54.392 54.000 0.162 0.000 0.937 69 D CB -1.526 39.377 40.800 0.171 0.000 1.055 69 D HN 0.356 nan 8.370 nan 0.000 0.471 70 N N 1.476 120.158 118.700 -0.030 0.000 3.234 70 N HA -0.031 4.709 4.740 -0.000 0.000 0.272 70 N C -0.547 174.944 175.510 -0.031 0.000 1.254 70 N CA -0.419 52.619 53.050 -0.020 0.000 1.087 70 N CB 0.155 38.625 38.487 -0.029 0.000 1.356 70 N HN -0.167 nan 8.380 nan 0.000 0.511 71 D N 0.974 121.365 120.400 -0.015 0.000 2.782 71 D HA -0.239 4.401 4.640 -0.000 0.000 0.230 71 D C 0.159 176.391 176.300 -0.113 0.000 1.165 71 D CA 1.128 55.048 54.000 -0.133 0.000 0.664 71 D CB -0.517 40.176 40.800 -0.179 0.000 1.056 71 D HN 0.622 nan 8.370 nan 0.000 0.423 72 K N 0.801 121.200 120.400 -0.001 0.000 2.436 72 K HA 0.029 4.349 4.320 -0.000 0.000 0.275 72 K C 0.443 177.215 176.600 0.286 0.000 0.999 72 K CA -0.160 56.169 56.287 0.069 0.000 0.980 72 K CB 0.677 33.171 32.500 -0.010 0.000 0.919 72 K HN -0.051 nan 8.250 nan 0.000 0.484 73 K N 4.305 124.845 120.400 0.234 0.000 2.276 73 K HA 0.091 4.411 4.320 -0.000 0.000 0.283 73 K C -0.654 176.131 176.600 0.308 0.000 1.044 73 K CA -0.650 55.800 56.287 0.272 0.000 0.944 73 K CB 0.604 33.186 32.500 0.136 0.000 1.012 73 K HN 0.389 nan 8.250 nan 0.000 0.472 74 L N 4.820 126.160 121.223 0.196 0.000 2.385 74 L HA 0.101 4.441 4.340 -0.000 0.000 0.281 74 L C -0.420 176.423 176.870 -0.044 0.000 1.106 74 L CA 0.437 55.200 54.840 -0.127 0.000 0.856 74 L CB 0.309 42.117 42.059 -0.418 0.000 1.186 74 L HN 0.634 nan 8.230 nan 0.000 0.453 75 S N 3.981 119.670 115.700 -0.018 0.000 2.576 75 S HA 0.142 4.611 4.470 -0.000 0.000 0.276 75 S C 1.273 175.862 174.600 -0.018 0.000 1.339 75 S CA -0.584 57.623 58.200 0.013 0.000 1.039 75 S CB 0.897 64.119 63.200 0.037 0.000 0.902 75 S HN 0.671 nan 8.310 nan 0.000 0.516 76 I N 2.277 122.852 120.570 0.009 0.000 2.179 76 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 76 I C 2.332 178.365 176.117 -0.140 0.000 1.088 76 I CA 1.764 63.052 61.300 -0.021 0.000 1.357 76 I CB -0.723 37.310 38.000 0.055 0.000 1.051 76 I HN 0.923 nan 8.210 nan 0.000 0.409 77 N N -0.198 118.464 118.700 -0.062 0.000 2.205 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 77 N C 1.603 177.056 175.510 -0.095 0.000 1.015 77 N CA 1.937 54.936 53.050 -0.085 0.000 0.862 77 N CB -0.735 37.806 38.487 0.089 0.000 0.986 77 N HN 0.369 nan 8.380 nan 0.000 0.429 78 S N 1.008 116.671 115.700 -0.063 0.000 2.362 78 S HA 0.193 4.663 4.470 -0.000 0.000 0.221 78 S C 2.307 176.851 174.600 -0.094 0.000 1.032 78 S CA 0.709 58.872 58.200 -0.061 0.000 0.973 78 S CB -0.457 62.704 63.200 -0.065 0.000 0.849 78 S HN 0.627 nan 8.310 nan 0.000 0.465 79 A N 2.070 124.836 122.820 -0.090 0.000 1.958 79 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 79 A C 2.269 179.812 177.584 -0.069 0.000 1.178 79 A CA 1.907 53.953 52.037 0.015 0.000 0.642 79 A CB -1.194 17.884 19.000 0.129 0.000 0.816 79 A HN 0.513 nan 8.150 nan 0.000 0.453 80 A N -0.054 122.658 122.820 -0.181 0.000 1.829 80 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 80 A C 2.132 179.597 177.584 -0.198 0.000 1.207 80 A CA 2.387 54.325 52.037 -0.165 0.000 0.622 80 A CB -0.682 18.067 19.000 -0.419 0.000 0.846 80 A HN 0.484 nan 8.150 nan 0.000 0.447 81 R N 0.625 121.004 120.500 -0.201 0.000 2.174 81 R HA -0.201 4.139 4.340 -0.000 0.000 0.253 81 R C 1.958 178.242 176.300 -0.026 0.000 1.165 81 R CA 2.215 58.206 56.100 -0.181 0.000 0.984 81 R CB -1.007 29.292 30.300 -0.001 0.000 0.873 81 R HN 0.807 nan 8.270 nan 0.000 0.456 82 N N -0.383 118.294 118.700 -0.038 0.000 2.039 82 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 82 N C 1.733 177.235 175.510 -0.012 0.000 1.044 82 N CA 1.821 54.876 53.050 0.007 0.000 0.847 82 N CB -0.111 38.391 38.487 0.026 0.000 1.030 82 N HN 0.236 nan 8.380 nan 0.000 0.422 83 I N 1.203 121.685 120.570 -0.146 0.000 2.248 83 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 83 I C 2.750 178.664 176.117 -0.338 0.000 1.107 83 I CA 1.194 62.282 61.300 -0.353 0.000 1.373 83 I CB -0.570 36.971 38.000 -0.764 0.000 1.055 83 I HN 0.448 nan 8.210 nan 0.000 0.418 84 Q N 0.884 120.515 119.800 -0.281 0.000 2.061 84 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 84 Q C 2.131 178.016 176.000 -0.193 0.000 0.984 84 Q CA 2.087 57.748 55.803 -0.237 0.000 0.846 84 Q CB -0.146 28.339 28.738 -0.422 0.000 0.902 84 Q HN 0.557 nan 8.270 nan 0.000 0.421 85 H N 0.112 119.115 119.070 -0.112 0.000 2.357 85 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 85 H C 1.962 177.292 175.328 0.003 0.000 1.082 85 H CA 1.667 57.693 56.048 -0.037 0.000 1.342 85 H CB -0.079 29.657 29.762 -0.044 0.000 1.389 85 H HN 0.204 nan 8.280 nan 0.000 0.511 86 L N -0.177 121.082 121.223 0.059 0.000 1.971 86 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 86 L C 2.177 179.104 176.870 0.095 0.000 1.072 86 L CA 1.317 56.184 54.840 0.045 0.000 0.758 86 L CB -0.601 41.425 42.059 -0.055 0.000 0.889 86 L HN 0.257 nan 8.230 nan 0.000 0.433 87 L N -1.520 119.714 121.223 0.019 0.000 1.955 87 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 87 L C 2.567 179.505 176.870 0.113 0.000 1.072 87 L CA 1.631 56.533 54.840 0.104 0.000 0.755 87 L CB -0.876 41.181 42.059 -0.003 0.000 0.888 87 L HN 0.152 nan 8.230 nan 0.000 0.432 88 Y N 1.087 121.349 120.300 -0.063 0.000 2.465 88 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 88 Y C 2.220 178.054 175.900 -0.109 0.000 1.150 88 Y CA 0.962 58.995 58.100 -0.110 0.000 1.293 88 Y CB -0.475 37.885 38.460 -0.166 0.000 0.977 88 Y HN 0.146 nan 8.280 nan 0.000 0.556 89 G N -0.123 108.737 108.800 0.099 0.000 2.442 89 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 89 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 89 G C 1.327 176.191 174.900 -0.059 0.000 1.141 89 G CA 0.728 45.863 45.100 0.059 0.000 0.763 89 G HN 0.352 nan 8.290 nan 0.000 0.554 90 K N 0.186 120.522 120.400 -0.106 0.000 2.827 90 K HA 0.208 4.528 4.320 -0.000 0.000 0.222 90 K C 1.735 178.178 176.600 -0.261 0.000 1.114 90 K CA -0.504 55.672 56.287 -0.185 0.000 1.206 90 K CB 0.567 32.853 32.500 -0.355 0.000 1.035 90 K HN 0.018 nan 8.250 nan 0.000 0.464 91 R N 0.385 120.556 120.500 -0.548 0.000 2.261 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 91 R C 0.278 176.228 176.300 -0.584 0.000 1.141 91 R CA 1.622 57.215 56.100 -0.845 0.000 1.001 91 R CB -0.100 29.233 30.300 -1.612 0.000 0.866 91 R HN 0.141 nan 8.270 nan 0.000 0.468 92 F N -1.787 118.130 119.950 -0.056 0.000 2.698 92 F HA 0.352 4.879 4.527 -0.000 0.000 0.304 92 F C -0.110 175.782 175.800 0.154 0.000 1.108 92 F CA -0.596 57.417 58.000 0.022 0.000 1.263 92 F CB 0.517 39.518 39.000 0.002 0.000 1.013 92 F HN -0.124 nan 8.300 nan 0.000 0.532 93 F N 1.561 121.560 119.950 0.082 0.000 2.729 93 F HA 0.383 4.910 4.527 -0.000 0.000 0.405 93 F C -2.976 172.832 175.800 0.013 0.000 1.349 93 F CA -3.052 54.996 58.000 0.080 0.000 1.098 93 F CB -0.223 38.791 39.000 0.023 0.000 2.254 93 F HN -0.178 nan 8.300 nan 0.000 0.512 94 P HA -0.075 nan 4.420 nan 0.000 0.269 94 P C -0.967 176.355 177.300 0.037 0.000 1.200 94 P CA 0.762 63.891 63.100 0.049 0.000 0.779 94 P CB 0.385 32.135 31.700 0.083 0.000 0.841 95 Y N 0.149 120.481 120.300 0.054 0.000 2.383 95 Y HA 0.188 4.737 4.550 -0.000 0.000 0.344 95 Y C 0.565 176.541 175.900 0.127 0.000 0.986 95 Y CA -0.170 57.976 58.100 0.077 0.000 1.175 95 Y CB 0.251 38.705 38.460 -0.010 0.000 1.152 95 Y HN 0.345 nan 8.280 nan 0.000 0.511 96 Y N 5.505 125.934 120.300 0.216 0.000 2.532 96 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 96 Y C -0.289 175.698 175.900 0.145 0.000 1.274 96 Y CA -0.325 57.812 58.100 0.062 0.000 1.817 96 Y CB -0.401 37.997 38.460 -0.103 0.000 1.769 96 Y HN 0.333 nan 8.280 nan 0.000 0.447 97 V N 0.280 120.302 119.914 0.179 0.000 3.120 97 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 97 V C -1.397 174.787 176.094 0.150 0.000 1.238 97 V CA -1.120 61.285 62.300 0.174 0.000 1.008 97 V CB 1.882 33.788 31.823 0.139 0.000 1.064 97 V HN 0.411 nan 8.190 nan 0.000 0.434 98 H N 1.827 120.925 119.070 0.047 0.000 2.511 98 H HA 0.782 5.338 4.556 -0.000 0.000 0.328 98 H C -0.588 174.781 175.328 0.068 0.000 1.044 98 H CA 0.434 56.514 56.048 0.052 0.000 1.212 98 H CB 1.488 31.271 29.762 0.035 0.000 1.428 98 H HN 1.182 nan 8.280 nan 0.000 0.483 99 T N 5.319 120.145 114.554 0.453 0.000 2.888 99 T HA 0.706 5.056 4.350 -0.000 0.000 0.284 99 T C -0.448 174.473 174.700 0.368 0.000 1.017 99 T CA -0.637 61.610 62.100 0.246 0.000 1.022 99 T CB 0.465 69.356 68.868 0.039 0.000 1.013 99 T HN 0.540 nan 8.240 nan 0.000 0.465 100 I N 4.235 124.917 120.570 0.186 0.000 2.802 100 I HA 0.609 4.779 4.170 -0.000 0.000 0.298 100 I C -0.688 175.509 176.117 0.135 0.000 1.176 100 I CA -1.343 60.075 61.300 0.195 0.000 1.025 100 I CB 2.344 40.380 38.000 0.060 0.000 1.243 100 I HN 0.800 nan 8.210 nan 0.000 0.424 101 I N 1.561 122.234 120.570 0.172 0.000 2.994 101 I HA 1.012 5.182 4.170 -0.000 0.000 0.306 101 I C -1.227 174.965 176.117 0.126 0.000 1.195 101 I CA -0.485 60.874 61.300 0.099 0.000 1.001 101 I CB 2.374 40.394 38.000 0.034 0.000 1.244 101 I HN 0.647 nan 8.210 nan 0.000 0.437 102 A N 2.281 125.158 122.820 0.094 0.000 2.602 102 A HA 1.036 5.356 4.320 -0.000 0.000 0.290 102 A C -0.338 177.296 177.584 0.083 0.000 1.114 102 A CA -0.041 52.053 52.037 0.095 0.000 0.683 102 A CB 1.271 20.309 19.000 0.063 0.000 1.281 102 A HN 1.752 nan 8.150 nan 0.000 0.416 103 G N -1.101 107.742 108.800 0.072 0.000 2.600 103 G HA2 0.481 4.441 3.960 -0.000 0.000 0.103 103 G HA3 0.481 4.441 3.960 -0.000 0.000 0.103 103 G C -1.820 173.106 174.900 0.043 0.000 1.090 103 G CA -0.173 44.965 45.100 0.063 0.000 1.090 103 G HN 1.091 nan 8.290 nan 0.000 0.500 104 L N 1.576 122.829 121.223 0.050 0.000 2.381 104 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 104 L C 0.606 177.506 176.870 0.050 0.000 0.997 104 L CA -0.779 54.082 54.840 0.035 0.000 0.818 104 L CB 2.269 44.349 42.059 0.035 0.000 1.310 104 L HN 0.830 nan 8.230 nan 0.000 0.416 105 D N 1.171 121.596 120.400 0.042 0.000 2.202 105 D HA -0.057 4.583 4.640 -0.000 0.000 0.214 105 D C 1.639 177.964 176.300 0.042 0.000 0.967 105 D CA 1.027 55.061 54.000 0.057 0.000 0.871 105 D CB -0.157 40.679 40.800 0.059 0.000 1.020 105 D HN 0.581 nan 8.370 nan 0.000 0.474 106 G N -0.176 108.630 108.800 0.011 0.000 2.813 106 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 106 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 106 G C 0.723 175.618 174.900 -0.008 0.000 1.150 106 G CA -0.079 45.026 45.100 0.009 0.000 0.785 106 G HN 0.018 nan 8.290 nan 0.000 0.535 107 K N 0.865 121.248 120.400 -0.028 0.000 2.168 107 K HA 0.355 4.675 4.320 -0.000 0.000 0.258 107 K C 0.806 177.357 176.600 -0.081 0.000 1.010 107 K CA -0.442 55.802 56.287 -0.070 0.000 0.929 107 K CB 0.744 33.188 32.500 -0.092 0.000 0.998 107 K HN 0.049 nan 8.250 nan 0.000 0.479 108 G N -0.331 108.379 108.800 -0.151 0.000 2.539 108 G HA2 0.523 4.483 3.960 -0.000 0.000 0.258 108 G HA3 0.523 4.483 3.960 -0.000 0.000 0.258 108 G C -0.870 173.939 174.900 -0.152 0.000 1.202 108 G CA -0.152 44.849 45.100 -0.166 0.000 0.851 108 G HN 0.600 nan 8.290 nan 0.000 0.556 109 A N -0.308 122.459 122.820 -0.089 0.000 2.610 109 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 109 A C -1.434 176.145 177.584 -0.009 0.000 1.086 109 A CA -0.467 51.532 52.037 -0.065 0.000 0.677 109 A CB 1.797 20.797 19.000 0.000 0.000 1.278 109 A HN 1.373 nan 8.150 nan 0.000 0.414 110 V N 0.575 120.450 119.914 -0.066 0.000 2.851 110 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 110 V C -1.757 174.250 176.094 -0.145 0.000 1.129 110 V CA -0.373 61.919 62.300 -0.014 0.000 0.932 110 V CB 1.921 33.720 31.823 -0.041 0.000 1.024 110 V HN 0.832 nan 8.190 nan 0.000 0.426 111 Y N 1.902 122.170 120.300 -0.053 0.000 2.442 111 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 111 Y C 0.347 176.108 175.900 -0.232 0.000 0.976 111 Y CA -0.531 57.471 58.100 -0.162 0.000 1.040 111 Y CB 2.546 40.930 38.460 -0.127 0.000 1.228 111 Y HN 0.687 nan 8.280 nan 0.000 0.451 112 S N 1.925 117.485 115.700 -0.232 0.000 2.568 112 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 112 S C -1.420 172.974 174.600 -0.343 0.000 1.089 112 S CA -0.754 57.400 58.200 -0.077 0.000 0.945 112 S CB 1.516 64.813 63.200 0.161 0.000 1.077 112 S HN 0.342 nan 8.310 nan 0.000 0.485 113 F N 0.369 120.423 119.950 0.174 0.000 2.563 113 F HA 0.511 5.038 4.527 -0.000 0.000 0.316 113 F C 0.400 176.152 175.800 -0.081 0.000 1.076 113 F CA -1.023 57.021 58.000 0.073 0.000 0.921 113 F CB 1.113 40.151 39.000 0.063 0.000 1.209 113 F HN 0.577 nan 8.300 nan 0.000 0.462 114 D N 2.959 123.421 120.400 0.103 0.000 2.368 114 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 114 D C -1.515 174.801 176.300 0.026 0.000 1.169 114 D CA -1.489 52.494 54.000 -0.027 0.000 0.906 114 D CB 0.917 41.735 40.800 0.030 0.000 1.187 114 D HN 0.172 nan 8.370 nan 0.000 0.435 115 P HA -0.058 nan 4.420 nan 0.000 0.239 115 P C 0.385 177.704 177.300 0.031 0.000 1.184 115 P CA 0.655 63.756 63.100 0.001 0.000 0.760 115 P CB -0.034 31.617 31.700 -0.083 0.000 0.884 116 V N -5.338 114.594 119.914 0.030 0.000 2.909 116 V HA 0.718 4.838 4.120 -0.000 0.000 0.362 116 V C 1.100 177.276 176.094 0.138 0.000 1.356 116 V CA 0.078 62.395 62.300 0.029 0.000 1.195 116 V CB -0.136 31.646 31.823 -0.067 0.000 1.256 116 V HN 0.220 nan 8.190 nan 0.000 0.567 117 G N 0.122 109.024 108.800 0.170 0.000 2.213 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 117 G C 0.436 175.510 174.900 0.291 0.000 0.991 117 G CA 0.203 45.442 45.100 0.232 0.000 0.629 117 G HN 1.074 nan 8.290 nan 0.000 0.517 118 S N 1.012 116.845 115.700 0.222 0.000 2.515 118 S HA 0.543 5.013 4.470 -0.000 0.000 0.285 118 S C 0.036 174.774 174.600 0.230 0.000 1.265 118 S CA 0.240 58.553 58.200 0.188 0.000 1.079 118 S CB -0.240 63.007 63.200 0.079 0.000 0.877 118 S HN 1.180 nan 8.310 nan 0.000 0.493 119 Y N 2.077 122.364 120.300 -0.022 0.000 2.536 119 Y HA 0.886 5.435 4.550 -0.000 0.000 0.347 119 Y C -0.498 175.317 175.900 -0.142 0.000 1.000 119 Y CA -1.206 56.769 58.100 -0.209 0.000 1.051 119 Y CB 1.428 39.728 38.460 -0.267 0.000 1.259 119 Y HN 0.488 nan 8.280 nan 0.000 0.468 120 E N 1.305 121.308 120.200 -0.328 0.000 2.390 120 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 120 E C -1.838 174.519 176.600 -0.405 0.000 0.992 120 E CA -0.888 55.285 56.400 -0.378 0.000 0.790 120 E CB 1.966 31.505 29.700 -0.269 0.000 1.248 120 E HN 0.750 nan 8.360 nan 0.000 0.447 121 R N 2.013 122.188 120.500 -0.542 0.000 2.297 121 R HA 0.443 4.783 4.340 -0.000 0.000 0.308 121 R C -0.718 175.312 176.300 -0.450 0.000 1.029 121 R CA -0.062 55.537 56.100 -0.835 0.000 0.929 121 R CB 0.743 30.468 30.300 -0.959 0.000 1.046 121 R HN 0.563 nan 8.270 nan 0.000 0.461 122 E N 2.011 121.991 120.200 -0.367 0.000 2.392 122 E HA 0.057 4.407 4.350 -0.000 0.000 0.269 122 E C -0.323 176.182 176.600 -0.158 0.000 0.924 122 E CA -0.774 55.499 56.400 -0.211 0.000 0.784 122 E CB 2.012 31.623 29.700 -0.149 0.000 1.292 122 E HN 0.472 nan 8.360 nan 0.000 0.447 123 Q N 0.084 119.826 119.800 -0.097 0.000 2.119 123 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 123 Q C -0.051 175.931 176.000 -0.030 0.000 0.972 123 Q CA 1.177 56.955 55.803 -0.042 0.000 0.847 123 Q CB 0.080 28.825 28.738 0.011 0.000 0.903 123 Q HN 0.614 nan 8.270 nan 0.000 0.433 124 C N -2.219 117.057 119.300 -0.039 0.000 3.284 124 C HA 0.896 5.356 4.460 -0.000 0.000 0.338 124 C C -1.362 173.612 174.990 -0.026 0.000 1.237 124 C CA -1.413 57.589 59.018 -0.027 0.000 1.276 124 C CB 1.575 29.300 27.740 -0.025 0.000 1.601 124 C HN 0.339 nan 8.230 nan 0.000 0.494 125 R N 1.147 121.639 120.500 -0.013 0.000 2.604 125 R HA 0.777 5.117 4.340 -0.000 0.000 0.261 125 R C -1.324 174.968 176.300 -0.014 0.000 1.080 125 R CA 0.548 56.647 56.100 -0.003 0.000 0.917 125 R CB 1.220 31.529 30.300 0.016 0.000 1.252 125 R HN 2.087 nan 8.270 nan 0.000 0.456 126 A N 1.517 124.325 122.820 -0.019 0.000 2.356 126 A HA 0.939 5.259 4.320 -0.000 0.000 0.323 126 A C -0.664 176.862 177.584 -0.096 0.000 1.119 126 A CA -0.328 51.678 52.037 -0.052 0.000 0.790 126 A CB 1.822 20.797 19.000 -0.042 0.000 1.273 126 A HN 0.984 nan 8.150 nan 0.000 0.452 127 G N -1.097 107.596 108.800 -0.178 0.000 2.698 127 G HA2 0.820 4.780 3.960 -0.000 0.000 0.293 127 G HA3 0.820 4.780 3.960 -0.000 0.000 0.293 127 G C -0.061 174.759 174.900 -0.134 0.000 1.437 127 G CA 0.253 45.198 45.100 -0.258 0.000 0.852 127 G HN 2.401 nan 8.290 nan 0.000 0.499 128 G N -0.514 108.277 108.800 -0.016 0.000 2.416 128 G HA2 0.369 4.328 3.960 -0.000 0.000 0.203 128 G HA3 0.369 4.328 3.960 -0.000 0.000 0.203 128 G C 1.280 176.163 174.900 -0.027 0.000 1.227 128 G CA 1.000 46.098 45.100 -0.003 0.000 1.041 128 G HN 2.024 nan 8.290 nan 0.000 0.546 129 A N -0.388 122.374 122.820 -0.097 0.000 1.851 129 A HA 0.340 4.660 4.320 -0.000 0.000 0.216 129 A C 2.668 180.093 177.584 -0.266 0.000 1.195 129 A CA 3.750 55.656 52.037 -0.218 0.000 0.622 129 A CB -1.000 17.718 19.000 -0.470 0.000 0.831 129 A HN 2.429 nan 8.150 nan 0.000 0.444 130 A N -0.857 121.775 122.820 -0.314 0.000 2.327 130 A HA 0.569 4.889 4.320 -0.000 0.000 0.228 130 A C 1.906 179.430 177.584 -0.099 0.000 1.275 130 A CA 1.032 52.956 52.037 -0.188 0.000 0.875 130 A CB -0.824 18.038 19.000 -0.229 0.000 0.925 130 A HN 0.920 nan 8.150 nan 0.000 0.493 131 A N 0.798 123.579 122.820 -0.064 0.000 1.883 131 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 131 A C 2.525 180.109 177.584 0.001 0.000 1.186 131 A CA 2.266 54.289 52.037 -0.024 0.000 0.624 131 A CB -1.025 17.991 19.000 0.026 0.000 0.822 131 A HN 1.034 nan 8.150 nan 0.000 0.444 132 S N -0.247 115.464 115.700 0.018 0.000 2.400 132 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 132 S C 1.706 176.318 174.600 0.021 0.000 1.025 132 S CA 1.671 59.887 58.200 0.027 0.000 0.993 132 S CB -0.607 62.617 63.200 0.039 0.000 0.808 132 S HN 0.290 nan 8.310 nan 0.000 0.478 133 L N 1.252 122.482 121.223 0.013 0.000 1.993 133 L HA 0.175 4.515 4.340 -0.000 0.000 0.206 133 L C 2.604 179.475 176.870 0.002 0.000 1.074 133 L CA 1.493 56.334 54.840 0.002 0.000 0.746 133 L CB -0.614 41.440 42.059 -0.009 0.000 0.896 133 L HN 0.275 nan 8.230 nan 0.000 0.435 134 I N -1.784 118.776 120.570 -0.015 0.000 2.353 134 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 134 I C 2.462 178.625 176.117 0.077 0.000 1.119 134 I CA 0.562 61.882 61.300 0.034 0.000 1.417 134 I CB -0.339 37.639 38.000 -0.037 0.000 1.078 134 I HN 0.282 nan 8.210 nan 0.000 0.421 135 M N 0.593 120.214 119.600 0.035 0.000 2.088 135 M HA -0.174 4.306 4.480 -0.000 0.000 0.256 135 M C -0.157 176.172 176.300 0.047 0.000 1.071 135 M CA 2.528 57.847 55.300 0.032 0.000 1.097 135 M CB -2.233 30.381 32.600 0.023 0.000 1.315 135 M HN 0.035 nan 8.290 nan 0.000 0.406 136 P HA -0.205 nan 4.420 nan 0.000 0.213 136 P C 1.620 178.995 177.300 0.124 0.000 1.170 136 P CA 1.178 64.320 63.100 0.071 0.000 0.902 136 P CB -0.447 31.292 31.700 0.066 0.000 0.789 137 F N 0.344 120.278 119.950 -0.026 0.000 2.063 137 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 137 F C 1.852 177.637 175.800 -0.024 0.000 1.105 137 F CA 1.570 59.555 58.000 -0.025 0.000 1.215 137 F CB -1.290 37.692 39.000 -0.029 0.000 0.972 137 F HN -0.228 nan 8.300 nan 0.000 0.483 138 L N 0.555 121.715 121.223 -0.104 0.000 1.989 138 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 138 L C 2.316 179.095 176.870 -0.151 0.000 1.071 138 L CA 1.980 56.687 54.840 -0.221 0.000 0.749 138 L CB -1.835 40.155 42.059 -0.114 0.000 0.890 138 L HN 0.154 nan 8.230 nan 0.000 0.431 139 D N -0.724 119.635 120.400 -0.068 0.000 2.239 139 D HA -0.224 4.416 4.640 -0.000 0.000 0.202 139 D C 1.944 178.206 176.300 -0.064 0.000 0.993 139 D CA 1.032 54.999 54.000 -0.055 0.000 0.874 139 D CB -0.069 40.718 40.800 -0.022 0.000 0.922 139 D HN 0.520 nan 8.370 nan 0.000 0.464 140 N N -0.038 118.624 118.700 -0.064 0.000 2.240 140 N HA -0.086 4.653 4.740 -0.000 0.000 0.187 140 N C 1.352 176.794 175.510 -0.113 0.000 1.042 140 N CA 0.353 53.373 53.050 -0.050 0.000 0.861 140 N CB 0.283 38.793 38.487 0.038 0.000 1.026 140 N HN -0.040 nan 8.380 nan 0.000 0.441 141 Q N 0.475 120.140 119.800 -0.226 0.000 2.472 141 Q HA 0.051 4.391 4.340 -0.000 0.000 0.208 141 Q C 1.471 177.316 176.000 -0.260 0.000 0.958 141 Q CA 0.366 56.004 55.803 -0.274 0.000 0.932 141 Q CB 0.723 29.154 28.738 -0.512 0.000 1.007 141 Q HN 0.327 nan 8.270 nan 0.000 0.508 142 V N 0.098 119.866 119.914 -0.242 0.000 2.950 142 V HA 0.070 4.190 4.120 -0.000 0.000 0.231 142 V C 0.261 176.220 176.094 -0.226 0.000 1.205 142 V CA 0.159 62.316 62.300 -0.237 0.000 1.239 142 V CB 0.327 32.032 31.823 -0.197 0.000 1.050 142 V HN 0.182 nan 8.190 nan 0.000 0.498 143 N N 2.650 121.256 118.700 -0.156 0.000 2.482 143 N HA 0.203 4.943 4.740 -0.000 0.000 0.242 143 N C -0.051 175.397 175.510 -0.104 0.000 1.100 143 N CA 0.123 53.100 53.050 -0.121 0.000 0.946 143 N CB 0.573 39.013 38.487 -0.078 0.000 1.227 143 N HN 0.426 nan 8.380 nan 0.000 0.508 144 K N 1.374 121.744 120.400 -0.049 0.000 2.594 144 K HA -0.293 4.027 4.320 -0.000 0.000 0.342 144 K C -1.231 175.318 176.600 -0.086 0.000 1.395 144 K CA 1.093 57.367 56.287 -0.021 0.000 1.046 144 K CB 0.057 32.542 32.500 -0.025 0.000 1.122 144 K HN 0.401 nan 8.250 nan 0.000 0.936 145 Y N 0.949 121.254 120.300 0.009 0.000 2.376 145 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 145 Y C -0.108 175.821 175.900 0.048 0.000 0.965 145 Y CA -0.877 57.233 58.100 0.017 0.000 1.078 145 Y CB 1.176 39.643 38.460 0.013 0.000 1.193 145 Y HN 0.361 nan 8.280 nan 0.000 0.452 146 L N 4.324 125.563 121.223 0.028 0.000 2.485 146 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 146 L C 0.657 177.730 176.870 0.338 0.000 1.207 146 L CA -0.086 54.844 54.840 0.151 0.000 0.855 146 L CB 0.287 42.398 42.059 0.087 0.000 1.114 146 L HN 0.698 nan 8.230 nan 0.000 0.485 147 S N 1.586 117.405 115.700 0.197 0.000 2.601 147 S HA 0.132 4.602 4.470 -0.000 0.000 0.271 147 S C 0.940 175.587 174.600 0.078 0.000 1.305 147 S CA -0.513 57.770 58.200 0.138 0.000 1.022 147 S CB 1.879 65.102 63.200 0.039 0.000 0.940 147 S HN 0.496 nan 8.310 nan 0.000 0.525 148 V N 1.987 121.712 119.914 -0.315 0.000 2.282 148 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 148 V C 2.300 178.283 176.094 -0.185 0.000 1.057 148 V CA 2.805 64.695 62.300 -0.683 0.000 1.032 148 V CB -1.223 29.862 31.823 -1.230 0.000 0.645 148 V HN 1.013 nan 8.190 nan 0.000 0.447 149 E N 0.009 120.127 120.200 -0.137 0.000 2.049 149 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 149 E C 2.180 178.786 176.600 0.009 0.000 1.007 149 E CA 2.005 58.377 56.400 -0.045 0.000 0.809 149 E CB -0.352 29.326 29.700 -0.037 0.000 0.749 149 E HN 0.760 nan 8.360 nan 0.000 0.450 150 E N -0.174 120.039 120.200 0.023 0.000 2.160 150 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 150 E C 1.868 178.509 176.600 0.069 0.000 0.991 150 E CA 0.861 57.287 56.400 0.043 0.000 0.810 150 E CB 0.007 29.731 29.700 0.039 0.000 0.742 150 E HN 0.071 nan 8.360 nan 0.000 0.466 151 V N 0.621 120.604 119.914 0.114 0.000 2.343 151 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 151 V C 2.233 178.408 176.094 0.135 0.000 1.051 151 V CA 1.691 64.084 62.300 0.155 0.000 1.036 151 V CB -0.407 31.599 31.823 0.304 0.000 0.654 151 V HN 0.356 nan 8.190 nan 0.000 0.451 152 I N -0.434 120.210 120.570 0.122 0.000 2.208 152 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 152 I C 2.589 178.785 176.117 0.132 0.000 1.097 152 I CA 1.733 63.115 61.300 0.137 0.000 1.363 152 I CB -0.527 37.553 38.000 0.134 0.000 1.051 152 I HN 0.321 nan 8.210 nan 0.000 0.413 153 K N 0.852 121.309 120.400 0.095 0.000 2.015 153 K HA -0.225 4.094 4.320 -0.000 0.000 0.216 153 K C 2.086 178.763 176.600 0.128 0.000 1.052 153 K CA 1.620 57.958 56.287 0.085 0.000 0.937 153 K CB -0.379 32.157 32.500 0.061 0.000 0.719 153 K HN 0.271 nan 8.250 nan 0.000 0.446 154 L N 0.657 121.952 121.223 0.120 0.000 2.013 154 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 154 L C 2.432 179.438 176.870 0.227 0.000 1.073 154 L CA 1.205 56.133 54.840 0.146 0.000 0.753 154 L CB -0.757 41.290 42.059 -0.019 0.000 0.890 154 L HN 0.072 nan 8.230 nan 0.000 0.432 155 V N -0.112 119.928 119.914 0.210 0.000 2.231 155 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 155 V C 2.636 178.962 176.094 0.386 0.000 1.054 155 V CA 2.015 64.498 62.300 0.305 0.000 1.015 155 V CB -0.690 31.293 31.823 0.265 0.000 0.638 155 V HN 0.422 nan 8.190 nan 0.000 0.444 156 R N -0.124 120.540 120.500 0.273 0.000 2.096 156 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 156 R C 2.096 178.525 176.300 0.215 0.000 1.139 156 R CA 1.997 58.233 56.100 0.227 0.000 0.952 156 R CB -0.563 29.789 30.300 0.088 0.000 0.854 156 R HN 0.571 nan 8.270 nan 0.000 0.436 157 D N -0.081 120.432 120.400 0.189 0.000 2.097 157 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 157 D C 1.970 178.342 176.300 0.120 0.000 0.984 157 D CA 1.246 55.328 54.000 0.136 0.000 0.826 157 D CB -0.296 40.593 40.800 0.148 0.000 0.973 157 D HN 0.046 nan 8.370 nan 0.000 0.460 158 S N 0.108 115.946 115.700 0.230 0.000 2.400 158 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 158 S C 1.788 176.333 174.600 -0.093 0.000 1.025 158 S CA 0.741 59.010 58.200 0.114 0.000 0.993 158 S CB -0.317 62.998 63.200 0.191 0.000 0.808 158 S HN 0.200 nan 8.310 nan 0.000 0.478 159 F N 2.048 122.043 119.950 0.075 0.000 2.118 159 F HA -0.096 4.431 4.527 -0.000 0.000 0.293 159 F C 2.996 178.814 175.800 0.030 0.000 1.102 159 F CA 1.460 59.490 58.000 0.051 0.000 1.247 159 F CB -1.273 37.763 39.000 0.061 0.000 1.017 159 F HN 0.242 nan 8.300 nan 0.000 0.475 160 T N -2.600 112.058 114.554 0.174 0.000 2.665 160 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 160 T C 2.135 176.850 174.700 0.025 0.000 1.035 160 T CA 1.766 63.918 62.100 0.086 0.000 1.151 160 T CB -1.020 67.878 68.868 0.051 0.000 0.862 160 T HN 0.149 nan 8.240 nan 0.000 0.438 161 S N 2.192 117.877 115.700 -0.025 0.000 2.370 161 S HA 0.030 4.500 4.470 -0.000 0.000 0.226 161 S C 2.680 177.249 174.600 -0.052 0.000 1.033 161 S CA 1.086 59.243 58.200 -0.071 0.000 1.011 161 S CB -0.965 62.141 63.200 -0.157 0.000 0.852 161 S HN 0.794 nan 8.310 nan 0.000 0.457 162 A N 1.540 124.316 122.820 -0.073 0.000 1.902 162 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 162 A C 2.341 179.940 177.584 0.025 0.000 1.181 162 A CA 2.081 54.079 52.037 -0.065 0.000 0.623 162 A CB -1.433 17.445 19.000 -0.204 0.000 0.818 162 A HN 0.510 nan 8.150 nan 0.000 0.443 163 T N 0.159 114.745 114.554 0.052 0.000 2.759 163 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 163 T C 1.718 176.460 174.700 0.071 0.000 1.042 163 T CA 1.447 63.600 62.100 0.089 0.000 1.140 163 T CB -0.259 68.670 68.868 0.101 0.000 0.864 163 T HN 0.483 nan 8.240 nan 0.000 0.455 164 E N 0.956 121.181 120.200 0.041 0.000 2.110 164 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 164 E C 2.175 178.791 176.600 0.027 0.000 0.988 164 E CA 0.879 57.295 56.400 0.026 0.000 0.804 164 E CB -0.029 29.672 29.700 0.003 0.000 0.745 164 E HN 0.311 nan 8.360 nan 0.000 0.458 165 R N -0.441 120.081 120.500 0.036 0.000 2.397 165 R HA 0.149 4.489 4.340 -0.000 0.000 0.241 165 R C 0.108 176.437 176.300 0.049 0.000 0.914 165 R CA 0.032 56.149 56.100 0.029 0.000 1.071 165 R CB 0.032 30.341 30.300 0.014 0.000 1.116 165 R HN 0.183 nan 8.270 nan 0.000 0.524 166 H N 0.536 119.611 119.070 0.010 0.000 2.646 166 H HA 0.198 4.754 4.556 -0.000 0.000 0.328 166 H C 1.555 176.906 175.328 0.039 0.000 0.998 166 H CA -0.333 55.727 56.048 0.020 0.000 1.225 166 H CB 1.041 30.809 29.762 0.009 0.000 1.457 166 H HN -0.026 nan 8.280 nan 0.000 0.505 167 I N 0.784 121.406 120.570 0.087 0.000 2.700 167 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 167 I C 1.187 177.431 176.117 0.212 0.000 1.219 167 I CA 1.158 62.537 61.300 0.132 0.000 1.463 167 I CB -0.004 38.054 38.000 0.096 0.000 1.092 167 I HN 0.579 nan 8.210 nan 0.000 0.452 168 Q N 0.810 120.850 119.800 0.399 0.000 2.376 168 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 168 Q C 0.521 176.614 176.000 0.154 0.000 0.921 168 Q CA 0.175 56.131 55.803 0.255 0.000 0.911 168 Q CB 0.728 29.620 28.738 0.257 0.000 1.032 168 Q HN 0.418 nan 8.270 nan 0.000 0.510 169 V N -0.040 119.969 119.914 0.158 0.000 2.743 169 V HA 0.707 4.827 4.120 -0.000 0.000 0.301 169 V C 0.563 176.740 176.094 0.140 0.000 1.057 169 V CA 0.335 62.703 62.300 0.114 0.000 1.006 169 V CB 1.318 33.182 31.823 0.069 0.000 1.024 169 V HN 0.485 nan 8.190 nan 0.000 0.473 170 G N 1.611 110.503 108.800 0.152 0.000 2.339 170 G HA2 0.316 4.276 3.960 -0.000 0.000 0.275 170 G HA3 0.316 4.276 3.960 -0.000 0.000 0.275 170 G C -0.455 174.527 174.900 0.136 0.000 1.323 170 G CA 0.292 45.475 45.100 0.139 0.000 0.927 170 G HN 0.595 nan 8.290 nan 0.000 0.486 171 D N -1.203 119.270 120.400 0.122 0.000 4.365 171 D HA -0.164 4.476 4.640 -0.000 0.000 0.211 171 D C 0.868 177.264 176.300 0.160 0.000 1.059 171 D CA 3.752 57.834 54.000 0.136 0.000 2.239 171 D CB -1.386 39.500 40.800 0.144 0.000 1.164 171 D HN 1.954 nan 8.370 nan 0.000 0.406 172 G N -0.501 108.407 108.800 0.181 0.000 2.646 172 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 172 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 172 G C -2.073 172.908 174.900 0.134 0.000 1.445 172 G CA -0.267 44.965 45.100 0.220 0.000 0.814 172 G HN 0.296 nan 8.290 nan 0.000 0.495 173 L N 0.388 121.642 121.223 0.051 0.000 2.343 173 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 173 L C -0.341 176.566 176.870 0.062 0.000 0.996 173 L CA -0.719 54.038 54.840 -0.139 0.000 0.831 173 L CB 1.749 43.624 42.059 -0.306 0.000 1.232 173 L HN 0.645 nan 8.230 nan 0.000 0.413 174 E N 5.078 125.287 120.200 0.015 0.000 2.158 174 E HA 0.590 4.940 4.350 -0.000 0.000 0.271 174 E C -1.383 175.162 176.600 -0.091 0.000 0.911 174 E CA -0.505 55.927 56.400 0.054 0.000 0.767 174 E CB 1.209 30.904 29.700 -0.007 0.000 1.120 174 E HN 0.662 nan 8.360 nan 0.000 0.405 175 I N 4.843 125.359 120.570 -0.089 0.000 2.406 175 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 175 I C -0.966 175.122 176.117 -0.047 0.000 0.999 175 I CA -1.071 60.182 61.300 -0.078 0.000 1.124 175 I CB 1.316 39.273 38.000 -0.071 0.000 1.289 175 I HN 0.414 nan 8.210 nan 0.000 0.441 176 L N 7.174 128.382 121.223 -0.025 0.000 2.296 176 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 176 L C -0.554 176.335 176.870 0.032 0.000 1.023 176 L CA -0.158 54.680 54.840 -0.003 0.000 0.812 176 L CB 1.454 43.508 42.059 -0.007 0.000 1.223 176 L HN 0.375 nan 8.230 nan 0.000 0.421 177 I N 3.876 124.472 120.570 0.043 0.000 2.474 177 I HA 0.525 4.694 4.170 -0.000 0.000 0.294 177 I C -0.573 175.597 176.117 0.087 0.000 1.005 177 I CA -0.537 60.811 61.300 0.081 0.000 1.113 177 I CB 2.055 40.095 38.000 0.067 0.000 1.289 177 I HN 0.093 nan 8.210 nan 0.000 0.436 178 V N 4.863 124.850 119.914 0.123 0.000 2.444 178 V HA 0.771 4.891 4.120 -0.000 0.000 0.294 178 V C -0.221 175.953 176.094 0.133 0.000 1.022 178 V CA -0.325 62.040 62.300 0.108 0.000 0.850 178 V CB 1.760 33.637 31.823 0.090 0.000 0.992 178 V HN 0.947 nan 8.190 nan 0.000 0.426 179 T N 1.259 115.874 114.554 0.101 0.000 2.816 179 T HA 0.551 4.901 4.350 -0.000 0.000 0.299 179 T C -0.350 174.391 174.700 0.068 0.000 1.230 179 T CA -1.181 60.979 62.100 0.100 0.000 1.007 179 T CB 1.833 70.757 68.868 0.093 0.000 1.289 179 T HN 0.719 nan 8.240 nan 0.000 0.508 183 G N -0.103 108.720 108.800 0.037 0.000 2.217 183 G HA2 0.206 4.166 3.960 -0.000 0.000 0.173 183 G HA3 0.206 4.166 3.960 -0.000 0.000 0.173 183 G C -1.789 173.137 174.900 0.043 0.000 1.324 183 G CA -0.034 45.087 45.100 0.036 0.000 1.225 183 G HN 0.317 nan 8.290 nan 0.000 0.494 184 V N 1.119 121.056 119.914 0.038 0.000 2.612 184 V HA 0.734 4.854 4.120 -0.000 0.000 0.301 184 V C -0.114 175.998 176.094 0.031 0.000 1.059 184 V CA -0.512 61.812 62.300 0.041 0.000 0.886 184 V CB 1.661 33.511 31.823 0.045 0.000 1.007 184 V HN 0.911 nan 8.190 nan 0.000 0.426 185 R N 4.081 124.598 120.500 0.028 0.000 2.589 185 R HA 0.702 5.042 4.340 -0.000 0.000 0.293 185 R C -0.890 175.413 176.300 0.006 0.000 0.963 185 R CA -0.746 55.363 56.100 0.015 0.000 0.905 185 R CB 1.675 31.982 30.300 0.013 0.000 1.144 185 R HN 0.619 nan 8.270 nan 0.000 0.459 186 K N 1.890 122.287 120.400 -0.005 0.000 2.270 186 K HA 0.321 4.641 4.320 -0.000 0.000 0.255 186 K C -1.134 175.440 176.600 -0.044 0.000 0.936 186 K CA -0.594 55.681 56.287 -0.020 0.000 0.809 186 K CB 2.141 34.634 32.500 -0.012 0.000 1.131 186 K HN 0.504 nan 8.250 nan 0.000 0.427 187 E N 1.810 121.958 120.200 -0.088 0.000 2.293 187 E HA 0.388 4.738 4.350 -0.000 0.000 0.270 187 E C -1.683 174.778 176.600 -0.232 0.000 0.879 187 E CA -0.867 55.412 56.400 -0.202 0.000 0.756 187 E CB 2.034 31.550 29.700 -0.306 0.000 1.208 187 E HN 0.292 nan 8.360 nan 0.000 0.428 188 F N 2.818 122.462 119.950 -0.509 0.000 2.557 188 F HA 0.465 4.992 4.527 -0.000 0.000 0.316 188 F C -1.929 173.661 175.800 -0.350 0.000 1.141 188 F CA -0.534 57.240 58.000 -0.377 0.000 0.922 188 F CB 0.981 39.900 39.000 -0.136 0.000 1.194 188 F HN 0.405 nan 8.300 nan 0.000 0.443 189 Y N 3.706 123.579 120.300 -0.712 0.000 2.462 189 Y HA 0.400 4.950 4.550 -0.000 0.000 0.346 189 Y C 0.165 175.546 175.900 -0.865 0.000 0.976 189 Y CA -1.276 56.421 58.100 -0.671 0.000 1.044 189 Y CB 1.829 40.114 38.460 -0.292 0.000 1.230 189 Y HN 0.462 nan 8.280 nan 0.000 0.455 190 E N 2.725 122.664 120.200 -0.435 0.000 2.374 190 E HA 0.404 4.754 4.350 -0.000 0.000 0.260 190 E C -0.762 175.780 176.600 -0.098 0.000 1.101 190 E CA -0.106 56.131 56.400 -0.270 0.000 0.907 190 E CB 1.308 30.925 29.700 -0.138 0.000 1.014 190 E HN 0.493 nan 8.360 nan 0.000 0.427 191 L N 0.748 121.961 121.223 -0.018 0.000 2.194 191 L HA 0.415 4.755 4.340 -0.000 0.000 0.248 191 L C -0.188 176.708 176.870 0.044 0.000 1.071 191 L CA -1.042 53.817 54.840 0.031 0.000 0.901 191 L CB 1.368 43.472 42.059 0.075 0.000 1.497 191 L HN 0.250 nan 8.230 nan 0.000 0.442 192 K N 0.563 120.996 120.400 0.055 0.000 2.349 192 K HA 0.214 4.534 4.320 -0.000 0.000 0.288 192 K C 0.148 176.788 176.600 0.066 0.000 1.058 192 K CA -0.080 56.238 56.287 0.052 0.000 0.953 192 K CB 0.780 33.309 32.500 0.048 0.000 0.997 192 K HN 0.357 nan 8.250 nan 0.000 0.477 193 R N 1.628 122.165 120.500 0.062 0.000 2.363 193 R HA -0.021 4.319 4.340 -0.000 0.000 0.236 193 R C 0.159 176.498 176.300 0.065 0.000 0.966 193 R CA -0.071 56.071 56.100 0.071 0.000 1.100 193 R CB -0.294 30.047 30.300 0.068 0.000 1.125 193 R HN 0.649 nan 8.270 nan 0.000 0.514 194 D N 0.000 120.436 120.400 0.059 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.033 54.000 0.054 0.000 0.868 194 D CB 0.000 40.825 40.800 0.042 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683